2-chloro-4-(3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)benzonitrile

C23H22ClN3 — CID 154495475

IUPAC2-chloro-4-(3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)benzonitrile
SMILESN#Cc1ccc(N2N=C3c4ccccc4CCC3C2C2CCCC2)cc1Cl
InChIInChI=1S/C23H22ClN3/c24-21-13-18(11-9-17(21)14-25)27-23(16-6-1-2-7-16)20-12-10-15-5-3-4-8-19(15)22(20)26-27/h3-5,8-9,11,13,16,20,23H,1-2,6-7,10,12H2
InChIKeyIXVDSWCPUOTPMP-UHFFFAOYSA-N
MW375.90 g/mol
LogP5.56
Rot. Bonds2

About 2-chloro-4-(3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)benzonitrile

2-chloro-4-(3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)benzonitrile (PubChem CID 154495475) has the molecular formula C23H22ClN3 and a molecular weight of 375.90 g/mol. Its IUPAC name is 2-chloro-4-(3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)benzonitrile
PubChem CID154495475
Molecular FormulaC23H22ClN3
Molecular Weight375.90 g/mol
Exact Mass375.15
IUPAC Name2-chloro-4-(3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)benzonitrile
SMILESN#Cc1ccc(N2N=C3c4ccccc4CCC3C2C2CCCC2)cc1Cl
InChIInChI=1S/C23H22ClN3/c24-21-13-18(11-9-17(21)14-25)27-23(16-6-1-2-7-16)20-12-10-15-5-3-4-8-19(15)22(20)26-27/h3-5,8-9,11,13,16,20,23H,1-2,6-7,10,12H2
InChIKeyIXVDSWCPUOTPMP-UHFFFAOYSA-N
XLogP5.56
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.90
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)benzonitrile (CID 154495475) is 2-chloro-4-(3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)benzonitrile is N#Cc1ccc(N2N=C3c4ccccc4CCC3C2C2CCCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-(3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)benzonitrile?
The InChIKey is IXVDSWCPUOTPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3/c24-21-13-18(11-9-17(21)14-25)27-23(16-6-1-2-7-16)20-12-10-15-5-3-4-8-19(15)22(20)26-27/h3-5,8-9,11,13,16,20,23H,1-2,6-7,10,12H2.
What are the key properties of 2-chloro-4-(3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)benzonitrile?
2-chloro-4-(3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)benzonitrile has a molecular weight of 375.90 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl)benzonitrile is sourced from PubChem (CID 154495475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).